1-methyl-4-prop-2-ynylsulfanylbenzene

C10H10S — CID 11030151

IUPAC1-methyl-4-prop-2-ynylsulfanylbenzene
SMILESC#CCSc1ccc(C)cc1
InChIInChI=1S/C10H10S/c1-3-8-11-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
InChIKeyUWXCGPMBPIFLAS-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.72
Rot. Bonds2

About 1-methyl-4-prop-2-ynylsulfanylbenzene

1-methyl-4-prop-2-ynylsulfanylbenzene (PubChem CID 11030151) has the molecular formula C10H10S and a molecular weight of 162.26 g/mol. Its IUPAC name is 1-methyl-4-prop-2-ynylsulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-prop-2-ynylsulfanylbenzene
PubChem CID11030151
Molecular FormulaC10H10S
Molecular Weight162.26 g/mol
Exact Mass162.05
IUPAC Name1-methyl-4-prop-2-ynylsulfanylbenzene
SMILESC#CCSc1ccc(C)cc1
InChIInChI=1S/C10H10S/c1-3-8-11-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
InChIKeyUWXCGPMBPIFLAS-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-4-prop-2-ynylsulfanylbenzene
CID 60643814
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
1-methyl-4-prop-2-ynoxysulfanylbenzene
CID 171799856
3-bromoprop-1-yne;1,4-xylene
CID 175263887
(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
CID 11401570
3-prop-2-ynylsulfanylpyridine
CID 23343482
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-but-3-ynyl-4-(4-methylphenyl)benzene
CID 20663125
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-methyl-4-prop-2-ynylsulfanylpyrazole
CID 61385032
1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene
CID 11688106

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-prop-2-ynylsulfanylbenzene?
The IUPAC name of 1-methyl-4-prop-2-ynylsulfanylbenzene (CID 11030151) is 1-methyl-4-prop-2-ynylsulfanylbenzene.
What is the SMILES notation for 1-methyl-4-prop-2-ynylsulfanylbenzene?
The canonical SMILES for 1-methyl-4-prop-2-ynylsulfanylbenzene is C#CCSc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-prop-2-ynylsulfanylbenzene?
The InChIKey is UWXCGPMBPIFLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S/c1-3-8-11-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3.
What are the key properties of 1-methyl-4-prop-2-ynylsulfanylbenzene?
1-methyl-4-prop-2-ynylsulfanylbenzene has a molecular weight of 162.26 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-prop-2-ynylsulfanylbenzene is sourced from PubChem (CID 11030151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).